flupoxam_CONF94_octanol

Title:	flupoxam_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371744
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF94_octanol
Cl	1.348921	-4.471772	1.217682
F	4.774538	-0.432304	-0.256087
F	4.838534	0.958274	-1.923599
F	2.262180	1.850296	-1.079971
F	3.948294	2.198905	0.209723
F	2.545643	0.645781	0.693363
O	1.935231	-1.018794	-1.465046
O	-6.304886	1.758347	-1.197709
N	-2.626864	-0.260368	0.157175
N	-3.840939	-0.613169	-0.259963
N	-3.663695	1.609960	-0.210929
N	-6.475132	-0.498243	-1.115562
C	-1.659191	-1.260944	0.421578
C	0.541191	-2.167628	0.054967
C	-0.409306	-1.179590	-0.171816
C	1.901637	-2.113142	-0.582341
C	-2.529651	1.089624	0.195114
C	-1.998144	-2.324957	1.240572
C	0.191662	-3.225187	0.891241
C	3.172228	-0.687665	-2.017872
C	-1.378526	1.874110	0.644007
C	-1.061289	-3.315656	1.474221
C	3.998579	0.248036	-1.135061
C	-4.428482	0.537321	-0.471893
C	-1.058464	3.034952	-0.058801
C	-0.657460	1.539388	1.788643
C	3.168841	1.254716	-0.311341
C	-0.023675	3.847320	0.374165
C	0.371589	2.361707	2.221255
C	0.692141	3.513500	1.515908
C	-5.827772	0.660229	-0.962645
H	-0.181517	-0.351248	-0.827204
H	2.664561	-2.042981	0.201066
H	2.097524	-3.044362	-1.128402
H	-2.977995	-2.385562	1.694616
H	3.784864	-1.565940	-2.256434
H	2.970902	-0.166994	-2.955460
H	-1.308096	-4.152388	2.113233
H	-1.620120	3.298632	-0.945575
H	-0.911048	0.655839	2.360810
H	0.221788	4.743536	-0.180556
H	0.920601	2.104037	3.117332
H	1.495719	4.152761	1.858062
H	-6.038104	-1.381897	-0.911126
H	-7.423958	-0.502913	-1.455039

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.731989
F2	C23	1.355570
F3	C23	1.353423
F4	C27	1.329489
F5	C27	1.330619
F6	C27	1.329890
O7	C16	1.406376
O7	C20	1.394785
O8	C31	1.220146
N9	C17	1.354019
N9	C13	1.416846
N9	N10	1.331334
N10	C24	1.309102
N11	C24	1.342965
N11	C17	1.312127
N12	H44	1.006793
N12	H45	1.007739
N12	C31	1.335858
C13	C15	1.385982
C13	C18	1.384834
C14	C16	1.503311
C14	C19	1.392823
C14	C15	1.389638
C15	H32	1.080542
C16	H33	1.095766
C16	H34	1.097144
C17	C21	1.463561
C18	H35	1.081636
C18	C22	1.383392
C19	C22	1.384896
C20	C23	1.528969
C20	H37	1.091193
C20	H36	1.097088
C21	C25	1.394250
C21	C26	1.393616
C22	H38	1.081374
C23	C27	1.542849
C24	C31	1.487937
C25	C28	1.384987
C25	H39	1.082291
C26	H40	1.082747
C26	C29	1.386472
C28	H41	1.082206
C28	C30	1.388310
C29	H42	1.082018
C29	C30	1.388126
C30	H43	1.082341

Solvation input


CPCM Dielectric	-0.04461622Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.57372410	Eh
Nuclear Repulsion	3423.20234776	Eh
Electronic Energy	-5484.77607186	Eh
One Electron Energy	-9644.13973885	Eh
Two Electron Energy	4159.36366699	Eh
Potential Energy	-4116.44394235	Eh
Kinetic Energy	2054.87021824	Eh
Virial Ratio	2.00326225
Dispersion correction	-0.025988231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.96272	26.86956	1.90684
y	0.58560	-3.54112	-2.95551
z	1.17849	-0.95142	0.22706
μ [Debye]			8.95876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5737241	Eh
Final Single Point Energy	-2061.59971234
CPCM Dielectric	-0.04461622	Eh
Nuclear Repulsion	3423.20234776	Eh
Dispersion correction	-0.025988231	Eh

Report data

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